4-(1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase编号: 764093
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C23H30N4O/c1-17-4-6-18(7-5-17)20-15-27(21(28)3-2-11-25-14-10-24-16-25)22-19-8-12-26(13-9-19)23(20)22/h4-7,10,14,16,19-20,22-23H,2-3,8-9,11-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: PICCDUJGFQMYFU-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• 别名: (3R*,3aR*,7aR*)-1-[4-(1H-imidazol-1-yl)butanoyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2177056
• LogD (pH = 7.4): 1.0011975
• Log P: 2.1729183
• 摩尔折射率: 111.1536 cm^3
• 极化性: 42.992035 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5